(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C52H70N10O10S2 — CID 157426782

About (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 157426782) has the molecular formula C52H70N10O10S2 and a molecular weight of 1059.33 g/mol. Its IUPAC name is (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 157426782
• Molecular Formula: C52H70N10O10S2
• Molecular Weight: 1059.33 g/mol
• Exact Mass: 1058.47
• IUPAC Name: (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc2ccccc2)CC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C52H70N10O10S2/c1-31(2)45-50(71)59-40(28-44(53)66)43(65)26-35(51(72)62-21-7-15-42(62)49(70)58-39(14-6-20-56-52(54)55)47(68)57-29-33-10-4-3-5-11-33)30-73-22-8-12-37(64)25-34(24-32-16-18-36(63)19-17-32)46(67)60-41(48(69)61-45)27-38-13-9-23-74-38/h3-5,9-11,13,16-19,23,31,34-35,39-42,45,63H,6-8,12,14-15,20-22,24-30H2,1-2H3,(H2,53,66)(H,57,68)(H,58,70)(H,59,71)(H,60,67)(H,61,69)(H4,54,55,56)/t34-,35+,39-,40+,41+,42+,45+/m1/s1
• InChIKey: XBLGVJQUJHAFCC-ZQOQQPEDSA-N
• XLogP: 1.75
• TPSA: 327.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.33
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 157426782) is (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc2ccccc2)CC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is XBLGVJQUJHAFCC-ZQOQQPEDSA-N. The full InChI is InChI=1S/C52H70N10O10S2/c1-31(2)45-50(71)59-40(28-44(53)66)43(65)26-35(51(72)62-21-7-15-42(62)49(70)58-39(14-6-20-56-52(54)55)47(68)57-29-33-10-4-3-5-11-33)30-73-22-8-12-37(64)25-34(24-32-16-18-36(63)19-17-32)46(67)60-41(48(69)61-45)27-38-13-9-23-74-38/h3-5,9-11,13,16-19,23,31,34-35,39-42,45,63H,6-8,12,14-15,20-22,24-30H2,1-2H3,(H2,53,66)(H,57,68)(H,58,70)(H,59,71)(H,60,67)(H,61,69)(H4,54,55,56)/t34-,35+,39-,40+,41+,42+,45+/m1/s1.

What are the key properties of (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1059.33 g/mol, XLogP of 1.75, 17 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157426782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).